2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(quinolin-5-yl)acetamide

• ChemBase ID: 36637
• Molecular Formular: C14H11N3O2S2
• Molecular Mass: 317.38604
• Monoisotopic Mass: 317.02926861
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c2c(nccc2)ccc1)S
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)CC1SC(=NC1=O)S
• InChI: InChI=1S/C14H11N3O2S2/c18-12(7-11-13(19)17-14(20)21-11)16-10-5-1-4-9-8(10)3-2-6-15-9/h1-6,11H,7H2,(H,16,18)(H,17,19,20)
• InChIKey: DJMOOLRSLMJDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(quinolin-5-yl)acetamide
• IUPAC Traditional name: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-(quinolin-5-yl)acetamide
• Synonyms: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-quinolin-5-ylacetamide

Database IDs

• MDL Number: MFCD12027913
• PubChem SID: 160999944
• PubChem CID: 25220321

CALCULATED PROPERTIES

• Acid pKa: 5.9838796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9803202
• LogD (pH = 7.4): 1.1429403
• Log P: 2.0076008
• Molar Refractivity: 84.7162 cm^3
• Polarizability: 33.60009 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false